Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM024793: Mammea A/AB
6483317 -OEChem-09042103093D 56 58 0 1 0 0 0 0 0999 V2000 0.6207 -2.8402 0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 1.3885 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 1.2880 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 3.3705 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -4.8208 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 3.6210 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5965 1.3299 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.7506 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -0.7683 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -1.4340 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 2.7887 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 0.6491 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 0.6221 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 4.9710 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -1.5166 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -1.5356 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 3.8483 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.9947 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 4.8078 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -2.8569 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -1.7862 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.5955 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -1.4207 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.7039 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -0.7932 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -0.2076 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 -0.2969 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 -1.7046 -2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.6546 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.0040 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 3.0504 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 5.5819 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 5.5300 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -1.0522 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -2.5146 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 4.5254 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 2.9097 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 4.2819 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 5.7782 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 4.4386 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 4.1261 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -3.4797 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -2.3461 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 2.2757 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 2.1958 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -0.8559 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.0154 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 0.0210 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 -0.1378 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -0.7703 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -2.2775 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -2.2867 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 -0.1720 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 0.1528 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 -1.3182 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 0.3828 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 44 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 11 2 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6483317 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 17 19 41 68 48 27 65 3 64 58 38 44 56 49 59 16 61 57 66 52 20 40 32 8 63 51 62 60 31 6 22 50 37 36 4 53 42 10 25 39 54 18 67 43 9 35 34 26 47 12 13 5 24 14 30 33 23 28 29 55 46 2 45 15 11 21 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.23 10 0.08 11 0.42 12 0.08 13 0.08 15 -0.06 16 0.28 18 0.03 2 -0.53 20 -0.14 21 -0.29 22 0.71 23 -0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.53 30 -0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 6 0.06 7 0.09 8 0.03 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 17 hydrophobe 1 19 hydrophobe 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 23 28 29 hydrophobe 6 1 8 10 15 20 22 rings 6 18 24 25 26 27 30 rings 6 7 8 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 36 > <PUBCHEM_CONFORMER_ID> 0062ED7500000007 > <PUBCHEM_MMFF94_ENERGY> 97.7143 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.773 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 15955230049883324491 102385 1 17906733965876785290 10693767 8 17987782043452397991 10906281 52 18200891637815740846 10930396 42 18122873583238969482 1100329 8 18337673130315168834 11049842 53 17688025731725081232 12156800 1 17911548426821121509 12553582 1 18411130312308033043 12788726 201 18264205820905517114 13140716 1 17834663173377476897 13911987 19 18334305240273857270 14022347 108 18408317783482072026 14289585 56 18199732675271435479 14347332 77 18053667976024029798 14508225 48 18340774758623437236 14556957 393 18118151128983906892 14790565 3 18339652152302525856 14955137 171 18336280014944662307 15081414 286 18338799030100821952 15198563 99 18266186024178121604 15439362 3 18267017448152667693 15475509 8 18057903371426795102 15775530 1 17318752522490060138 1813 80 18272095967474211926 19591789 44 18339643334713529154 20600515 1 18270699622082557406 20642791 105 17976244748151791586 20642791 13 18059580118417190248 20642791 239 18188504574334697194 20739085 24 18338529564184688409 21285901 2 17916594128947000382 21641784 216 18190193295245982516 21860390 5 18270392922784016716 22122407 14 15213891245483739406 23536364 44 18263919947476107548 23559900 14 18271802488338475306 23576562 1 18337386162639568823 24771293 8 18200581601443318176 24771750 20 17902246824948514076 266924 87 18122060901484037679 283562 15 18268712697555706002 3178227 256 18337404794213278643 340366 18 18201437033826523351 4280585 95 18411130377597510546 9981440 41 16621762249061632603 > <PUBCHEM_SHAPE_MULTIPOLES> 588.04 10.2 6.16 1.27 0.89 6.83 -0.38 -6.13 -3.93 1.26 -0.62 0.3 0.09 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1267.556 > <PUBCHEM_SHAPE_VOLUME> 325.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024793: Mammea A/AB
